5-(4-aminophenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine

C15H11F3N4S — CID 2727816

IUPAC5-(4-aminophenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine
SMILESNc1ccc(-c2nnc(Nc3ccccc3C(F)(F)F)s2)cc1
InChIInChI=1S/C15H11F3N4S/c16-15(17,18)11-3-1-2-4-12(11)20-14-22-21-13(23-14)9-5-7-10(19)8-6-9/h1-8H,19H2,(H,20,22)
InChIKeyIQXQCTIMZCFJIS-UHFFFAOYSA-N
MW336.34 g/mol
LogP4.55
Rot. Bonds3

About 5-(4-aminophenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine

5-(4-aminophenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine (PubChem CID 2727816) has the molecular formula C15H11F3N4S and a molecular weight of 336.34 g/mol. Its IUPAC name is 5-(4-aminophenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(4-aminophenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine
PubChem CID2727816
Molecular FormulaC15H11F3N4S
Molecular Weight336.34 g/mol
Exact Mass336.07
IUPAC Name5-(4-aminophenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine
SMILESNc1ccc(-c2nnc(Nc3ccccc3C(F)(F)F)s2)cc1
InChIInChI=1S/C15H11F3N4S/c16-15(17,18)11-3-1-2-4-12(11)20-14-22-21-13(23-14)9-5-7-10(19)8-6-9/h1-8H,19H2,(H,20,22)
InChIKeyIQXQCTIMZCFJIS-UHFFFAOYSA-N
XLogP4.55
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-Phenyl-3-(5-phenyl-1,3,4-thiadiazol-2-yl)urea
CID 794903
1-[5-[(4-Fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea
CID 940392
N,5-diphenyl-1,3,4-thiadiazol-2-amine
CID 5270835
1-[5-(4-Fluorobenzyl)-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea
CID 881236
1-[5-(2-Fluorobenzyl)-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea
CID 948749
1-[5-(2-Fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
CID 948803
1-(3,4-Dimethylphenyl)-3-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea
CID 883778
5-[2-[(3-Trifluoromethylphenyl)amino]phenyl]-1,3,4-thiadiazol-2-amine
CID 14951359
1-[5-(2-Fluoro-benzyl)-[1,3,4]thiadiazol-2-yl]-3-phenyl-urea
CID 784938
1-(5-Benzyl-1,3,4-thiadiazol-2-yl)-3-(2-fluorophenyl)urea
CID 881215
1-(2-Fluorophenyl)-3-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea
CID 881082
1-(2-Fluorophenyl)-3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea
CID 1390940

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminophenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(4-aminophenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine (CID 2727816) is 5-(4-aminophenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(4-aminophenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(4-aminophenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine is Nc1ccc(-c2nnc(Nc3ccccc3C(F)(F)F)s2)cc1.
What is the InChIKey of 5-(4-aminophenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is IQXQCTIMZCFJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4S/c16-15(17,18)11-3-1-2-4-12(11)20-14-22-21-13(23-14)9-5-7-10(19)8-6-9/h1-8H,19H2,(H,20,22).
What are the key properties of 5-(4-aminophenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine?
5-(4-aminophenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 336.34 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminophenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 2727816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).